N-[2-(4-chlorophenyl)ethyl]-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}acetamide

• ChemBase编号: 738543
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c12c([nH]cn1)CCN(C2)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1CCc2c(C1)nc[nH]2)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O/c17-13-3-1-12(2-4-13)5-7-18-16(22)10-21-8-6-14-15(9-21)20-11-19-14/h1-4,11H,5-10H2,(H,18,22)(H,19,20)
• InChIKey: CEXSNBMHKPTJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.034056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2326664
• LogD (pH = 7.4): 1.0538669
• Log P: 1.1207284
• 摩尔折射率: 87.3067 cm^3
• 极化性: 33.42341 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5